ArticleJournal of applied crystallography2021
Recovering local structure information from high-pressure total scattering experiments.
Article in Journal of applied crystallography, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- The pressure response of Jahn-Teller-distorted Prussian blue analogues.Chemical science · 2024Article
- Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry.Chemical science · 2023Review
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8 authors.
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Abstract
High pressure is a powerful thermodynamic tool for exploring the structure and the phase behaviour of the crystalline state, and is now widely used in conventional crystallographic measurements. High-pressure local structure measurements using neutron diffraction have, thus far, been limited by the presence of a strongly scattering, perdeuterated, pressure-transmitting medium (PTM), the signal from which contaminates the resulting pair distribution functions (PDFs). Here, a method is reported for subtracting the pairwise correlations of the commonly used 4:1 methanol:ethanol PTM from neutron PDFs obtained under hydro-static compression. The method applies a molecular-dynamics-informed empirical correction and a non-negative matrix factorization algorithm to recover the PDF of the pure sample. Proof of principle is demonstrated, producing corrected high-pressure PDFs of simple crystalline materials, Ni and MgO, and benchmarking these against simulated data from the average structure. Finally, the first local structure determination of α-quartz under hydro-static pressure is presented, extracting compression behaviour of the real-space structure.
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